Showing NP-Card for gymnocin-B (NP0027854)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 19:53:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:54:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gymnocin-B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | gymnocin-B is found in Karenia mikimotoi (Gymnodinium). gymnocin-B was first documented in 2005 (Satake, M., et al.). Based on a literature review very few articles have been published on (2E)-2-methyl-4-[(1R,3S,6R,8S,10R,12S,14R,16S,18S,20R,22S,23S,25R,27S,29R,31S,33R,36S,38R,40S,41S,43R,45S,47R,49S,51R,52S,55R,57S,59R,61S,63R,65S)-22,40,52-trihydroxy-51-(hydroxymethyl)-6,16,41,49,51-pentamethyl-2,7,11,15,19,24,28,32,37,42,46,50,56,60,64-pentadecaoxapentadecacyclo[34.30.0.0³,³³.0⁶,³¹.0⁸,²⁹.0¹⁰,²⁷.0¹²,²⁵.0¹⁴,²³.0¹⁶,²⁰.0³⁸,⁶⁵.0⁴¹,⁶³.0⁴³,⁶¹.0⁴⁵,⁵⁹.0⁴⁷,⁵⁷.0⁴⁹,⁵⁵]Hexahexacontan-18-yl]but-2-enal. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0027854 (gymnocin-B)
Mrv1652306192121533D
174188 0 0 0 0 999 V2000
-1.1980 -1.9007 19.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -3.3669 20.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -3.7318 20.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -2.8950 21.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 -4.3789 19.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 -4.2666 19.1328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7438 -4.8199 17.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0948 -4.0391 16.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9229 -3.3807 15.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2601 -1.9802 16.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -3.3329 14.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -2.7959 13.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -2.7525 12.2087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7711 -2.3667 10.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1795 -2.4183 9.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 -2.0298 8.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6225 -1.9999 7.4846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0639 -1.6752 6.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8914 -1.7126 5.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -1.4001 3.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0363 0.0877 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 -1.6685 2.8216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4493 -1.2140 1.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1106 -1.3246 0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4337 -1.3739 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 -0.6387 -1.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2228 -0.2469 -2.8875 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7256 0.5009 -3.8316 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0031 0.7186 -5.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 1.6065 -5.9816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5735 2.2647 -6.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0830 3.0672 -7.9116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2011 3.6470 -8.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 4.4382 -9.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9595 5.1273 -10.3639 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4757 5.8839 -11.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5759 6.4914 -12.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 7.3176 -13.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3104 8.1416 -13.8482 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9028 9.3927 -14.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1866 9.1529 -15.9383 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0830 8.4391 -16.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 8.4634 -15.8844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2005 8.5174 -17.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 9.1804 -14.9500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4988 8.5724 -14.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 7.0534 -15.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 6.4398 -14.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4283 5.3948 -15.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 5.6740 -13.7822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7245 4.9229 -12.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4043 4.3460 -11.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 3.5660 -10.7382 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1748 2.8956 -10.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7103 2.1338 -8.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8476 1.6066 -8.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 0.8448 -6.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9738 -0.5188 -7.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 0.6223 -6.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8184 1.7261 -6.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 0.5067 -4.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0271 -0.3047 -4.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6052 -0.6364 -2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -1.4500 -1.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5158 -1.9326 -0.7282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7668 -3.0197 0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7418 -2.5163 1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4869 -2.1223 2.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -2.3778 3.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8723 -2.3679 4.5794 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2048 -2.6729 5.9129 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1662 -2.6234 6.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -2.9974 8.2182 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6117 -3.0109 9.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9382 -3.3292 10.6602 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8869 -3.2098 11.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 -3.6259 13.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5483 -3.4455 13.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9349 -2.0612 13.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 -3.9239 15.4082 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0510 -4.4055 15.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0981 -4.8169 17.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -1.6816 19.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 -1.3922 20.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 -1.4586 19.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 -4.8095 21.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -5.4062 20.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 -4.8346 19.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 -3.2440 19.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -5.8656 17.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -3.3230 17.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 -4.7434 16.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.0047 17.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 -1.3416 16.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -1.4721 15.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 -1.7574 13.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -2.0541 12.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 -3.7264 12.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1396 -1.3363 11.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -1.0104 8.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -2.9595 7.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -1.2608 7.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -0.6601 6.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 0.4248 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8069 0.7098 4.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 0.3200 4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4459 -1.2200 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -2.7466 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -0.1652 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 -1.7604 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 -0.4011 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7722 0.2980 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 0.3715 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 -1.1382 -3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 1.4697 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1379 2.4133 -5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 2.9100 -6.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 1.5123 -7.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 3.8742 -7.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 5.2260 -9.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 5.8096 -9.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 4.3954 -10.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7950 6.6737 -11.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 8.0146 -12.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 8.4618 -12.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 7.5357 -14.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 10.0409 -13.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 9.9511 -14.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 10.1417 -16.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 7.5355 -16.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 7.9958 -17.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 9.5493 -17.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 8.0095 -18.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 10.2296 -15.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 9.1726 -13.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 7.6199 -15.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 4.8434 -14.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 5.8621 -15.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 4.6691 -15.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 6.3776 -13.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 4.9814 -14.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 4.1056 -12.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 2.7688 -11.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 3.6407 -9.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 2.2186 -10.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 1.3104 -9.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -1.2319 -6.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 -0.9655 -8.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 -0.4174 -7.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4226 -0.2606 -6.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 1.9492 -7.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0760 0.0814 -4.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 1.5087 -4.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -1.2391 -4.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 -2.3362 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 -2.3515 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 -1.0921 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 -3.6911 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 -3.6287 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 -3.3793 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.4052 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -1.4106 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 -3.1101 4.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 -3.6941 5.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 -4.0190 8.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3975 -3.7441 9.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -2.0462 9.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -4.3660 10.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -4.6926 12.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4113 -3.9655 13.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 -1.8339 13.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -3.1640 16.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 -4.7679 15.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 -5.2976 15.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
73 72 1 0 0 0 0
24 67 1 0 0 0 0
16 17 1 0 0 0 0
67 66 1 0 0 0 0
17 18 1 0 0 0 0
24 25 1 0 0 0 0
71 72 1 0 0 0 0
66 65 1 0 0 0 0
25 26 1 0 0 0 0
65 64 1 0 0 0 0
64 26 1 0 0 0 0
71 18 1 0 0 0 0
81 82 1 0 0 0 0
82 7 1 0 0 0 0
7 8 1 0 0 0 0
64 63 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
62 63 1 0 0 0 0
8 9 1 0 0 0 0
71 70 1 0 0 0 0
28 62 1 0 0 0 0
18 19 1 0 0 0 0
62 61 1 0 0 0 0
19 20 1 0 0 0 0
28 29 1 0 0 0 0
69 70 1 0 0 0 0
61 59 1 0 0 0 0
29 30 1 0 0 0 0
59 57 1 0 0 0 0
57 30 1 0 0 0 0
13 14 1 0 0 0 0
20 21 1 1 0 0 0
7 6 1 0 0 0 0
18103 1 1 0 0 0
57 56 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
55 56 1 0 0 0 0
55 32 1 0 0 0 0
77 78 1 0 0 0 0
16100 1 1 0 0 0
6 5 1 0 0 0 0
14 99 1 1 0 0 0
55 54 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
53 54 1 0 0 0 0
53 34 1 0 0 0 0
11 9 1 0 0 0 0
12 96 1 1 0 0 0
5 2 2 0 0 0 0
9 10 1 1 0 0 0
53 52 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
51 52 1 0 0 0 0
51 36 1 0 0 0 0
75 76 1 0 0 0 0
78 79 1 0 0 0 0
2 3 1 0 0 0 0
81174 1 6 0 0 0
51 50 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
48 50 1 0 0 0 0
78 80 1 0 0 0 0
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38 48 1 0 0 0 0
2 1 1 0 0 0 0
48 47 1 0 0 0 0
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38 39 1 0 0 0 0
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47 43 1 0 0 0 0
73165 1 6 0 0 0
39 40 1 0 0 0 0
3 4 2 0 0 0 0
43 41 1 0 0 0 0
40 41 1 0 0 0 0
71164 1 6 0 0 0
43 45 1 1 0 0 0
9 81 1 0 0 0 0
45 46 1 0 0 0 0
69161 1 6 0 0 0
41 42 1 0 0 0 0
75 14 1 0 0 0 0
43 44 1 0 0 0 0
3 86 1 0 0 0 0
48 49 1 6 0 0 0
51142 1 6 0 0 0
14 15 1 0 0 0 0
53143 1 6 0 0 0
75 74 1 0 0 0 0
55146 1 6 0 0 0
73 74 1 0 0 0 0
57 58 1 6 0 0 0
15 16 1 0 0 0 0
62154 1 6 0 0 0
73 16 1 0 0 0 0
64155 1 6 0 0 0
20 69 1 0 0 0 0
24111 1 6 0 0 0
77 76 1 0 0 0 0
26112 1 1 0 0 0
69 68 1 0 0 0 0
28115 1 1 0 0 0
77 12 1 0 0 0 0
30116 1 1 0 0 0
20 22 1 0 0 0 0
32119 1 1 0 0 0
68 67 1 0 0 0 0
34120 1 1 0 0 0
12 13 1 0 0 0 0
36123 1 1 0 0 0
22 23 1 0 0 0 0
38124 1 1 0 0 0
23 24 1 0 0 0 0
59 60 1 0 0 0 0
12 11 1 0 0 0 0
67160 1 1 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
78170 1 6 0 0 0
80172 1 0 0 0 0
80173 1 0 0 0 0
7 90 1 1 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
5 87 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
70162 1 0 0 0 0
70163 1 0 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
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22108 1 0 0 0 0
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23110 1 0 0 0 0
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65157 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
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59150 1 6 0 0 0
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31118 1 0 0 0 0
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35121 1 0 0 0 0
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50140 1 0 0 0 0
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46136 1 0 0 0 0
42130 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
44133 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
58147 1 0 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
60151 1 0 0 0 0
M END
3D MOL for NP0027854 (gymnocin-B)
RDKit 3D
174188 0 0 0 0 0 0 0 0999 V2000
-1.1980 -1.9007 19.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -3.3669 20.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -3.7318 20.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -2.8950 21.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 -4.3789 19.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 -4.2666 19.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -4.8199 17.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0948 -4.0391 16.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -3.3807 15.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2601 -1.9802 16.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -3.3329 14.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -2.7959 13.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -2.7525 12.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 -2.3667 10.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1795 -2.4183 9.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 -2.0298 8.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6225 -1.9999 7.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 -1.6752 6.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8914 -1.7126 5.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -1.4001 3.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0363 0.0877 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4852 -0.6387 -1.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2228 -0.2469 -2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 0.5009 -3.8316 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0031 0.7186 -5.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 1.6065 -5.9816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5735 2.2647 -6.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 3.0672 -7.9116 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2074 9.1804 -14.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8476 1.6066 -8.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 0.8448 -6.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9738 -0.5188 -7.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 0.6223 -6.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8184 1.7261 -6.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 0.5067 -4.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 -0.3047 -4.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6052 -0.6364 -2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3640 7.6199 -15.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5275 6.3776 -13.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 4.9814 -14.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 4.1056 -12.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9367 3.6407 -9.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 2.2186 -10.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 1.3104 -9.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -1.2319 -6.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 -0.9655 -8.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 -0.4174 -7.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4226 -0.2606 -6.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0760 0.0814 -4.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 1.5087 -4.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -1.2391 -4.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 -2.3362 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5770 -4.3660 10.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7938 -3.1640 16.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 -4.7679 15.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 -5.2976 15.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
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18 19 1 0
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28 29 1 0
69 70 1 0
61 59 1 0
29 30 1 0
59 57 1 0
57 30 1 0
13 14 1 0
20 21 1 1
7 6 1 0
18103 1 1
57 56 1 0
30 31 1 0
31 32 1 0
55 56 1 0
55 32 1 0
77 78 1 0
16100 1 1
6 5 1 0
14 99 1 1
55 54 1 0
32 33 1 0
33 34 1 0
53 54 1 0
53 34 1 0
11 9 1 0
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5 2 2 0
9 10 1 1
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34 35 1 0
35 36 1 0
51 52 1 0
51 36 1 0
75 76 1 0
78 79 1 0
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51 50 1 0
36 37 1 0
37 38 1 0
48 50 1 0
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38 48 1 0
2 1 1 0
48 47 1 0
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38 39 1 0
80 81 1 0
47 43 1 0
73165 1 6
39 40 1 0
3 4 2 0
43 41 1 0
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43 45 1 1
9 81 1 0
45 46 1 0
69161 1 6
41 42 1 0
75 14 1 0
43 44 1 0
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51142 1 6
14 15 1 0
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44132 1 0
44133 1 0
49137 1 0
49138 1 0
49139 1 0
58147 1 0
58148 1 0
58149 1 0
60151 1 0
M END
3D SDF for NP0027854 (gymnocin-B)
Mrv1652306192121533D
174188 0 0 0 0 999 V2000
-1.1980 -1.9007 19.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -3.3669 20.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -3.7318 20.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -2.8950 21.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 -4.3789 19.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 -4.2666 19.1328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7438 -4.8199 17.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0948 -4.0391 16.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9229 -3.3807 15.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2601 -1.9802 16.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -3.3329 14.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -2.7959 13.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -2.7525 12.2087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7711 -2.3667 10.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1795 -2.4183 9.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 -2.0298 8.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6225 -1.9999 7.4846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0639 -1.6752 6.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8914 -1.7126 5.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -1.4001 3.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0363 0.0877 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 -1.6685 2.8216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4493 -1.2140 1.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1106 -1.3246 0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4337 -1.3739 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 -0.6387 -1.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2228 -0.2469 -2.8875 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7256 0.5009 -3.8316 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0031 0.7186 -5.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 1.6065 -5.9816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5735 2.2647 -6.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0830 3.0672 -7.9116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2011 3.6470 -8.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 4.4382 -9.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9595 5.1273 -10.3639 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4757 5.8839 -11.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5759 6.4914 -12.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 7.3176 -13.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3104 8.1416 -13.8482 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9028 9.3927 -14.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1866 9.1529 -15.9383 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0830 8.4391 -16.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 8.4634 -15.8844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2005 8.5174 -17.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 9.1804 -14.9500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4988 8.5724 -14.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 7.0534 -15.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 6.4398 -14.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4283 5.3948 -15.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 5.6740 -13.7822 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7245 4.9229 -12.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4043 4.3460 -11.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 3.5660 -10.7382 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1748 2.8956 -10.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7103 2.1338 -8.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8476 1.6066 -8.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 0.8448 -6.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9738 -0.5188 -7.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 0.6223 -6.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8184 1.7261 -6.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 0.5067 -4.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0271 -0.3047 -4.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6052 -0.6364 -2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -1.4500 -1.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5158 -1.9326 -0.7282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7668 -3.0197 0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7418 -2.5163 1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4869 -2.1223 2.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -2.3778 3.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8723 -2.3679 4.5794 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2048 -2.6729 5.9129 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1662 -2.6234 6.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -2.9974 8.2182 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6117 -3.0109 9.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9382 -3.3292 10.6602 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8869 -3.2098 11.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 -3.6259 13.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5483 -3.4455 13.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9349 -2.0612 13.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 -3.9239 15.4082 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0510 -4.4055 15.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0981 -4.8169 17.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -1.6816 19.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 -1.3922 20.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 -1.4586 19.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 -4.8095 21.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -5.4062 20.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 -4.8346 19.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 -3.2440 19.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -5.8656 17.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -3.3230 17.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 -4.7434 16.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.0047 17.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 -1.3416 16.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -1.4721 15.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 -1.7574 13.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -2.0541 12.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 -3.7264 12.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1396 -1.3363 11.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -1.0104 8.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -2.9595 7.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -1.2608 7.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -0.6601 6.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 0.4248 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8069 0.7098 4.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 0.3200 4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4459 -1.2200 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -2.7466 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -0.1652 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 -1.7604 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 -0.4011 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7722 0.2980 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 0.3715 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 -1.1382 -3.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 1.4697 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1379 2.4133 -5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 2.9100 -6.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 1.5123 -7.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 3.8742 -7.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 5.2260 -9.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 5.8096 -9.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 4.3954 -10.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7950 6.6737 -11.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 8.0146 -12.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 8.4618 -12.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 7.5357 -14.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 10.0409 -13.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 9.9511 -14.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 10.1417 -16.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 7.5355 -16.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 7.9958 -17.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 9.5493 -17.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 8.0095 -18.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 10.2296 -15.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 9.1726 -13.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 7.6199 -15.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 4.8434 -14.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 5.8621 -15.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 4.6691 -15.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 6.3776 -13.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 4.9814 -14.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 4.1056 -12.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 2.7688 -11.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 3.6407 -9.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 2.2186 -10.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 1.3104 -9.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -1.2319 -6.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 -0.9655 -8.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 -0.4174 -7.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4226 -0.2606 -6.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 1.9492 -7.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0760 0.0814 -4.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 1.5087 -4.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 -1.2391 -4.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 -2.3362 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 -2.3515 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 -1.0921 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 -3.6911 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 -3.6287 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 -3.3793 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.4052 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -1.4106 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 -3.1101 4.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 -3.6941 5.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 -4.0190 8.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3975 -3.7441 9.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -2.0462 9.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -4.3660 10.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -4.6926 12.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4113 -3.9655 13.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 -1.8339 13.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -3.1640 16.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 -4.7679 15.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 -5.2976 15.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
73 72 1 0 0 0 0
24 67 1 0 0 0 0
16 17 1 0 0 0 0
67 66 1 0 0 0 0
17 18 1 0 0 0 0
24 25 1 0 0 0 0
71 72 1 0 0 0 0
66 65 1 0 0 0 0
25 26 1 0 0 0 0
65 64 1 0 0 0 0
64 26 1 0 0 0 0
71 18 1 0 0 0 0
81 82 1 0 0 0 0
82 7 1 0 0 0 0
7 8 1 0 0 0 0
64 63 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
62 63 1 0 0 0 0
8 9 1 0 0 0 0
71 70 1 0 0 0 0
28 62 1 0 0 0 0
18 19 1 0 0 0 0
62 61 1 0 0 0 0
19 20 1 0 0 0 0
28 29 1 0 0 0 0
69 70 1 0 0 0 0
61 59 1 0 0 0 0
29 30 1 0 0 0 0
59 57 1 0 0 0 0
57 30 1 0 0 0 0
13 14 1 0 0 0 0
20 21 1 1 0 0 0
7 6 1 0 0 0 0
18103 1 1 0 0 0
57 56 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
55 56 1 0 0 0 0
55 32 1 0 0 0 0
77 78 1 0 0 0 0
16100 1 1 0 0 0
6 5 1 0 0 0 0
14 99 1 1 0 0 0
55 54 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
53 54 1 0 0 0 0
53 34 1 0 0 0 0
11 9 1 0 0 0 0
12 96 1 1 0 0 0
5 2 2 0 0 0 0
9 10 1 1 0 0 0
53 52 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
51 52 1 0 0 0 0
51 36 1 0 0 0 0
75 76 1 0 0 0 0
78 79 1 0 0 0 0
2 3 1 0 0 0 0
81174 1 6 0 0 0
51 50 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
48 50 1 0 0 0 0
78 80 1 0 0 0 0
77169 1 6 0 0 0
38 48 1 0 0 0 0
2 1 1 0 0 0 0
48 47 1 0 0 0 0
75168 1 6 0 0 0
38 39 1 0 0 0 0
80 81 1 0 0 0 0
47 43 1 0 0 0 0
73165 1 6 0 0 0
39 40 1 0 0 0 0
3 4 2 0 0 0 0
43 41 1 0 0 0 0
40 41 1 0 0 0 0
71164 1 6 0 0 0
43 45 1 1 0 0 0
9 81 1 0 0 0 0
45 46 1 0 0 0 0
69161 1 6 0 0 0
41 42 1 0 0 0 0
75 14 1 0 0 0 0
43 44 1 0 0 0 0
3 86 1 0 0 0 0
48 49 1 6 0 0 0
51142 1 6 0 0 0
14 15 1 0 0 0 0
53143 1 6 0 0 0
75 74 1 0 0 0 0
55146 1 6 0 0 0
73 74 1 0 0 0 0
57 58 1 6 0 0 0
15 16 1 0 0 0 0
62154 1 6 0 0 0
73 16 1 0 0 0 0
64155 1 6 0 0 0
20 69 1 0 0 0 0
24111 1 6 0 0 0
77 76 1 0 0 0 0
26112 1 1 0 0 0
69 68 1 0 0 0 0
28115 1 1 0 0 0
77 12 1 0 0 0 0
30116 1 1 0 0 0
20 22 1 0 0 0 0
32119 1 1 0 0 0
68 67 1 0 0 0 0
34120 1 1 0 0 0
12 13 1 0 0 0 0
36123 1 1 0 0 0
22 23 1 0 0 0 0
38124 1 1 0 0 0
23 24 1 0 0 0 0
59 60 1 0 0 0 0
12 11 1 0 0 0 0
67160 1 1 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
78170 1 6 0 0 0
80172 1 0 0 0 0
80173 1 0 0 0 0
7 90 1 1 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
5 87 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
70162 1 0 0 0 0
70163 1 0 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
79171 1 0 0 0 0
74166 1 0 0 0 0
74167 1 0 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
23109 1 0 0 0 0
23110 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
65156 1 0 0 0 0
65157 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
59150 1 6 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
40127 1 0 0 0 0
40128 1 0 0 0 0
41129 1 6 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
46136 1 0 0 0 0
42130 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
44133 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
58147 1 0 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
60151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027854
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1(O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@]6(C([H])([H])[H])[C@]([H])(O[C@@]7([H])C([H])([H])[C@@]8([H])O[C@@]9([H])C([H])([H])C([H])([H])[C@]%10(O[C@@]%11([H])C([H])([H])[C@@]%12([H])O[C@@]%13([H])C([H])([H])[C@@]%14([H])O[C@@]%15(C([H])([H])[H])C([H])([H])[C@@]([H])(O[C@]%15([H])C([H])([H])[C@]([H])(O[H])[C@]%14([H])O[C@]%13([H])C([H])([H])[C@]%12([H])O[C@]%11([H])C([H])([H])[C@]%10([H])O[C@]9([H])C([H])([H])C([H])([H])[C@]8([H])O[C@]7([H])C([H])([H])[C@]6([H])O[H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]5([H])O[C@]4([H])C([H])([H])[C@]3([H])O[C@]2([H])C([H])([H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H92O20/c1-29(27-63)7-8-30-25-59(3)54(68-30)15-31(65)57-49(80-59)21-40-42(78-57)17-36-38(71-40)19-47-45(72-36)23-55-58(2,79-47)14-13-34-32(75-55)9-10-33-35(70-34)16-41-44(69-33)22-52(67)62(6)56(77-41)24-46-48(81-62)20-39-37(73-46)18-43-50(74-39)26-60(4)53(76-43)12-11-51(66)61(5,28-64)82-60/h7,27,30-57,64-67H,8-26,28H2,1-6H3/b29-7+/t30-,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42+,43-,44+,45+,46-,47-,48+,49+,50+,51-,52-,53+,54+,55-,56+,57-,58+,59-,60-,61+,62-/m0/s1
> <INCHI_KEY>
HARILJRNCKKWEI-KHANFNDVSA-N
> <FORMULA>
C62H92O20
> <MOLECULAR_WEIGHT>
1157.398
> <EXACT_MASS>
1156.618195362
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
133.58838659501188
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-2-methyl-4-[(1R,3S,6R,8S,10R,12S,14R,16S,18S,20R,22S,23S,25R,27S,29R,31S,33R,36S,38R,40S,41S,43R,45S,47R,49S,51R,52S,55R,57S,59R,61S,63R,65S)-22,40,52-trihydroxy-51-(hydroxymethyl)-6,16,41,49,51-pentamethyl-2,7,11,15,19,24,28,32,37,42,46,50,56,60,64-pentadecaoxapentadecacyclo[34.30.0.0^{3,33}.0^{6,31}.0^{8,29}.0^{10,27}.0^{12,25}.0^{14,23}.0^{16,20}.0^{38,65}.0^{41,63}.0^{43,61}.0^{45,59}.0^{47,57}.0^{49,55}]hexahexacontan-18-yl]but-2-enal
> <ALOGPS_LOGP>
1.74
> <JCHEM_LOGP>
0.6432745113333329
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.838724455039376
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.38664891735618
> <JCHEM_PKA_STRONGEST_BASIC>
-3.107617767902818
> <JCHEM_POLAR_SURFACE_AREA>
236.43999999999994
> <JCHEM_REFRACTIVITY>
287.1430999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-4-[(1R,3S,6R,8S,10R,12S,14R,16S,18S,20R,22S,23S,25R,27S,29R,31S,33R,36S,38R,40S,41S,43R,45S,47R,49S,51R,52S,55R,57S,59R,61S,63R,65S)-22,40,52-trihydroxy-51-(hydroxymethyl)-6,16,41,49,51-pentamethyl-2,7,11,15,19,24,28,32,37,42,46,50,56,60,64-pentadecaoxapentadecacyclo[34.30.0.0^{3,33}.0^{6,31}.0^{8,29}.0^{10,27}.0^{12,25}.0^{14,23}.0^{16,20}.0^{38,65}.0^{41,63}.0^{43,61}.0^{45,59}.0^{47,57}.0^{49,55}]hexahexacontan-18-yl]but-2-enal
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027854 (gymnocin-B)
RDKit 3D
174188 0 0 0 0 0 0 0 0999 V2000
-1.1980 -1.9007 19.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -3.3669 20.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -3.7318 20.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -2.8950 21.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 -4.3789 19.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 -4.2666 19.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -4.8199 17.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0948 -4.0391 16.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -3.3807 15.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2601 -1.9802 16.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -3.3329 14.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -2.7959 13.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -2.7525 12.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 -2.3667 10.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1795 -2.4183 9.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 -2.0298 8.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6225 -1.9999 7.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 -1.6752 6.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8914 -1.7126 5.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -1.4001 3.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0363 0.0877 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 -1.6685 2.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -1.2140 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 -1.3246 0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4337 -1.3739 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 -0.6387 -1.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2228 -0.2469 -2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 0.5009 -3.8316 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0031 0.7186 -5.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 1.6065 -5.9816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5735 2.2647 -6.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 3.0672 -7.9116 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2011 3.6470 -8.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 4.4382 -9.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9595 5.1273 -10.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 5.8839 -11.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5759 6.4914 -12.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 7.3176 -13.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3104 8.1416 -13.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 9.3927 -14.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 9.1529 -15.9383 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0830 8.4391 -16.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 8.4634 -15.8844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2005 8.5174 -17.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 9.1804 -14.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 8.5724 -14.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 7.0534 -15.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 6.4398 -14.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4283 5.3948 -15.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 5.6740 -13.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 4.9229 -12.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4043 4.3460 -11.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 3.5660 -10.7382 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1748 2.8956 -10.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 2.1338 -8.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8476 1.6066 -8.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 0.8448 -6.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9738 -0.5188 -7.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 0.6223 -6.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8184 1.7261 -6.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 0.5067 -4.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 -0.3047 -4.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6052 -0.6364 -2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -1.4500 -1.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5158 -1.9326 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -3.0197 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 -2.5163 1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4869 -2.1223 2.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -2.3778 3.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8723 -2.3679 4.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0027854 (gymnocin-B)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -1.198 -1.901 19.962 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.420 -3.367 20.169 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.697 -3.732 20.851 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.512 -2.895 21.220 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.611 -4.379 19.804 0.00 0.00 C+0 HETATM 6 C UNK 0 0.733 -4.267 19.133 0.00 0.00 C+0 HETATM 7 C UNK 0 0.744 -4.820 17.703 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.095 -4.039 16.691 0.00 0.00 C+0 HETATM 9 C UNK 0 0.923 -3.381 15.754 0.00 0.00 C+0 HETATM 10 C UNK 0 1.260 -1.980 16.283 0.00 0.00 C+0 HETATM 11 O UNK 0 0.331 -3.333 14.461 0.00 0.00 O+0 HETATM 12 C UNK 0 1.094 -2.796 13.378 0.00 0.00 C+0 HETATM 13 C UNK 0 0.096 -2.753 12.209 0.00 0.00 C+0 HETATM 14 C UNK 0 0.771 -2.367 10.905 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.180 -2.418 9.834 0.00 0.00 O+0 HETATM 16 C UNK 0 0.425 -2.030 8.596 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.623 -2.000 7.485 0.00 0.00 C+0 HETATM 18 C UNK 0 0.064 -1.675 6.157 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.891 -1.713 5.096 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.354 -1.400 3.780 0.00 0.00 C+0 HETATM 21 C UNK 0 0.036 0.088 3.739 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.537 -1.669 2.822 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.449 -1.214 1.363 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.111 -1.325 0.615 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.434 -1.374 -0.783 0.00 0.00 O+0 HETATM 26 C UNK 0 0.485 -0.639 -1.593 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.223 -0.247 -2.888 0.00 0.00 C+0 HETATM 28 C UNK 0 0.726 0.501 -3.832 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.003 0.719 -5.035 0.00 0.00 O+0 HETATM 30 C UNK 0 0.598 1.607 -5.982 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.574 2.265 -6.720 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.083 3.067 -7.912 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.201 3.647 -8.595 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.766 4.438 -9.705 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.960 5.127 -10.364 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.476 5.884 -11.599 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.576 6.491 -12.280 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.118 7.318 -13.376 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.310 8.142 -13.848 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.903 9.393 -14.613 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.187 9.153 -15.938 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.083 8.439 -16.799 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.795 8.463 -15.884 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.201 8.517 -17.319 0.00 0.00 C+0 HETATM 45 C UNK 0 0.207 9.180 -14.950 0.00 0.00 C+0 HETATM 46 O UNK 0 1.499 8.572 -14.990 0.00 0.00 O+0 HETATM 47 O UNK 0 -0.875 7.053 -15.631 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.435 6.440 -14.465 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.428 5.395 -15.029 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.270 5.674 -13.782 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.725 4.923 -12.532 0.00 0.00 C+0 HETATM 52 O UNK 0 0.404 4.346 -11.861 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.025 3.566 -10.738 0.00 0.00 C+0 HETATM 54 C UNK 0 1.175 2.896 -10.075 0.00 0.00 C+0 HETATM 55 C UNK 0 0.710 2.134 -8.833 0.00 0.00 C+0 HETATM 56 O UNK 0 1.848 1.607 -8.154 0.00 0.00 O+0 HETATM 57 C UNK 0 1.554 0.845 -6.942 0.00 0.00 C+0 HETATM 58 C UNK 0 0.974 -0.519 -7.372 0.00 0.00 C+0 HETATM 59 C UNK 0 2.958 0.622 -6.289 0.00 0.00 C+0 HETATM 60 O UNK 0 3.818 1.726 -6.650 0.00 0.00 O+0 HETATM 61 C UNK 0 3.084 0.507 -4.770 0.00 0.00 C+0 HETATM 62 C UNK 0 2.027 -0.305 -4.029 0.00 0.00 C+0 HETATM 63 O UNK 0 2.605 -0.636 -2.751 0.00 0.00 O+0 HETATM 64 C UNK 0 1.734 -1.450 -1.953 0.00 0.00 C+0 HETATM 65 C UNK 0 2.516 -1.933 -0.728 0.00 0.00 C+0 HETATM 66 C UNK 0 1.767 -3.020 0.043 0.00 0.00 C+0 HETATM 67 C UNK 0 0.742 -2.516 1.068 0.00 0.00 C+0 HETATM 68 O UNK 0 1.487 -2.122 2.235 0.00 0.00 O+0 HETATM 69 C UNK 0 0.818 -2.378 3.467 0.00 0.00 C+0 HETATM 70 C UNK 0 1.872 -2.368 4.579 0.00 0.00 C+0 HETATM 71 C UNK 0 1.205 -2.673 5.913 0.00 0.00 C+0 HETATM 72 O UNK 0 2.166 -2.623 6.974 0.00 0.00 O+0 HETATM 73 C UNK 0 1.563 -2.997 8.218 0.00 0.00 C+0 HETATM 74 C UNK 0 2.612 -3.011 9.327 0.00 0.00 C+0 HETATM 75 C UNK 0 1.938 -3.329 10.660 0.00 0.00 C+0 HETATM 76 O UNK 0 2.887 -3.210 11.716 0.00 0.00 O+0 HETATM 77 C UNK 0 2.353 -3.626 13.002 0.00 0.00 C+0 HETATM 78 C UNK 0 3.548 -3.446 13.964 0.00 0.00 C+0 HETATM 79 O UNK 0 3.935 -2.061 13.973 0.00 0.00 O+0 HETATM 80 C UNK 0 3.424 -3.924 15.408 0.00 0.00 C+0 HETATM 81 C UNK 0 2.051 -4.406 15.833 0.00 0.00 C+0 HETATM 82 O UNK 0 2.098 -4.817 17.211 0.00 0.00 O+0 HETATM 83 H UNK 0 -0.304 -1.682 19.374 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.095 -1.392 20.926 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.045 -1.459 19.426 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.871 -4.809 21.008 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.908 -5.406 20.017 0.00 0.00 H+0 HETATM 88 H UNK 0 1.456 -4.835 19.733 0.00 0.00 H+0 HETATM 89 H UNK 0 1.119 -3.244 19.145 0.00 0.00 H+0 HETATM 90 H UNK 0 0.411 -5.866 17.721 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.787 -3.323 17.146 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.727 -4.743 16.133 0.00 0.00 H+0 HETATM 93 H UNK 0 1.646 -2.005 17.306 0.00 0.00 H+0 HETATM 94 H UNK 0 0.369 -1.342 16.266 0.00 0.00 H+0 HETATM 95 H UNK 0 2.008 -1.472 15.669 0.00 0.00 H+0 HETATM 96 H UNK 0 1.372 -1.757 13.590 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.721 -2.054 12.435 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.402 -3.726 12.100 0.00 0.00 H+0 HETATM 99 H UNK 0 1.140 -1.336 11.005 0.00 0.00 H+0 HETATM 100 H UNK 0 0.822 -1.010 8.702 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.153 -2.959 7.424 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.402 -1.261 7.708 0.00 0.00 H+0 HETATM 103 H UNK 0 0.467 -0.660 6.255 0.00 0.00 H+0 HETATM 104 H UNK 0 0.346 0.425 2.750 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.807 0.710 4.061 0.00 0.00 H+0 HETATM 106 H UNK 0 0.863 0.320 4.416 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.446 -1.220 3.249 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.753 -2.747 2.835 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.772 -0.165 1.303 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.221 -1.760 0.802 0.00 0.00 H+0 HETATM 111 H UNK 0 0.441 -0.401 0.824 0.00 0.00 H+0 HETATM 112 H UNK 0 0.772 0.298 -1.096 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.103 0.372 -2.667 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.631 -1.138 -3.384 0.00 0.00 H+0 HETATM 115 H UNK 0 0.950 1.470 -3.365 0.00 0.00 H+0 HETATM 116 H UNK 0 1.138 2.413 -5.468 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.135 2.910 -6.032 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.307 1.512 -7.041 0.00 0.00 H+0 HETATM 119 H UNK 0 0.562 3.874 -7.537 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.094 5.226 -9.335 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.450 5.810 -9.659 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.732 4.395 -10.633 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.795 6.674 -11.250 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.396 8.015 -12.942 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.885 8.462 -12.968 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.013 7.536 -14.430 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.297 10.041 -13.969 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.825 9.951 -14.823 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.055 10.142 -16.397 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.732 7.535 -16.902 0.00 0.00 H+0 HETATM 131 H UNK 0 0.762 7.996 -17.374 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.053 9.549 -17.655 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.849 8.009 -18.042 0.00 0.00 H+0 HETATM 134 H UNK 0 0.326 10.230 -15.242 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.100 9.173 -13.907 0.00 0.00 H+0 HETATM 136 H UNK 0 1.364 7.620 -15.152 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.962 4.843 -14.249 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.179 5.862 -15.672 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.906 4.669 -15.664 0.00 0.00 H+0 HETATM 140 H UNK 0 0.528 6.378 -13.510 0.00 0.00 H+0 HETATM 141 H UNK 0 0.211 4.981 -14.486 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.386 4.106 -12.847 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.691 2.769 -11.097 0.00 0.00 H+0 HETATM 144 H UNK 0 1.937 3.641 -9.810 0.00 0.00 H+0 HETATM 145 H UNK 0 1.677 2.219 -10.777 0.00 0.00 H+0 HETATM 146 H UNK 0 0.074 1.310 -9.180 0.00 0.00 H+0 HETATM 147 H UNK 0 0.913 -1.232 -6.548 0.00 0.00 H+0 HETATM 148 H UNK 0 1.588 -0.966 -8.163 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.033 -0.417 -7.789 0.00 0.00 H+0 HETATM 150 H UNK 0 3.423 -0.261 -6.745 0.00 0.00 H+0 HETATM 151 H UNK 0 3.565 1.949 -7.570 0.00 0.00 H+0 HETATM 152 H UNK 0 4.076 0.081 -4.558 0.00 0.00 H+0 HETATM 153 H UNK 0 3.147 1.509 -4.321 0.00 0.00 H+0 HETATM 154 H UNK 0 1.843 -1.239 -4.570 0.00 0.00 H+0 HETATM 155 H UNK 0 1.455 -2.336 -2.539 0.00 0.00 H+0 HETATM 156 H UNK 0 3.468 -2.352 -1.081 0.00 0.00 H+0 HETATM 157 H UNK 0 2.790 -1.092 -0.079 0.00 0.00 H+0 HETATM 158 H UNK 0 1.268 -3.691 -0.667 0.00 0.00 H+0 HETATM 159 H UNK 0 2.511 -3.629 0.572 0.00 0.00 H+0 HETATM 160 H UNK 0 0.105 -3.379 1.301 0.00 0.00 H+0 HETATM 161 H UNK 0 0.426 -3.405 3.445 0.00 0.00 H+0 HETATM 162 H UNK 0 2.407 -1.411 4.614 0.00 0.00 H+0 HETATM 163 H UNK 0 2.653 -3.110 4.369 0.00 0.00 H+0 HETATM 164 H UNK 0 0.802 -3.694 5.854 0.00 0.00 H+0 HETATM 165 H UNK 0 1.168 -4.019 8.125 0.00 0.00 H+0 HETATM 166 H UNK 0 3.397 -3.744 9.107 0.00 0.00 H+0 HETATM 167 H UNK 0 3.134 -2.046 9.376 0.00 0.00 H+0 HETATM 168 H UNK 0 1.577 -4.366 10.614 0.00 0.00 H+0 HETATM 169 H UNK 0 2.103 -4.693 12.942 0.00 0.00 H+0 HETATM 170 H UNK 0 4.411 -3.966 13.526 0.00 0.00 H+0 HETATM 171 H UNK 0 4.094 -1.834 13.035 0.00 0.00 H+0 HETATM 172 H UNK 0 3.794 -3.164 16.109 0.00 0.00 H+0 HETATM 173 H UNK 0 4.115 -4.768 15.548 0.00 0.00 H+0 HETATM 174 H UNK 0 1.796 -5.298 15.244 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 5 3 1 CONECT 3 2 4 86 CONECT 4 3 CONECT 5 6 2 87 CONECT 6 7 5 88 89 CONECT 7 82 8 6 90 CONECT 8 7 9 91 92 CONECT 9 8 11 10 81 CONECT 10 9 93 94 95 CONECT 11 9 12 CONECT 12 96 77 13 11 CONECT 13 14 12 97 98 CONECT 14 13 99 75 15 CONECT 15 14 16 CONECT 16 17 100 15 73 CONECT 17 16 18 101 102 CONECT 18 17 71 19 103 CONECT 19 18 20 CONECT 20 19 21 69 22 CONECT 21 20 104 105 106 CONECT 22 20 23 107 108 CONECT 23 22 24 109 110 CONECT 24 67 25 111 23 CONECT 25 24 26 CONECT 26 25 64 27 112 CONECT 27 26 28 113 114 CONECT 28 27 62 29 115 CONECT 29 28 30 CONECT 30 29 57 31 116 CONECT 31 30 32 117 118 CONECT 32 31 55 33 119 CONECT 33 32 34 CONECT 34 33 53 35 120 CONECT 35 34 36 121 122 CONECT 36 35 51 37 123 CONECT 37 36 38 CONECT 38 37 48 39 124 CONECT 39 38 40 125 126 CONECT 40 39 41 127 128 CONECT 41 43 40 42 129 CONECT 42 41 130 CONECT 43 47 41 45 44 CONECT 44 43 131 132 133 CONECT 45 43 46 134 135 CONECT 46 45 136 CONECT 47 48 43 CONECT 48 50 38 47 49 CONECT 49 48 137 138 139 CONECT 50 51 48 140 141 CONECT 51 52 36 50 142 CONECT 52 53 51 CONECT 53 54 34 52 143 CONECT 54 55 53 144 145 CONECT 55 56 32 54 146 CONECT 56 57 55 CONECT 57 59 30 56 58 CONECT 58 57 147 148 149 CONECT 59 61 57 60 150 CONECT 60 59 151 CONECT 61 62 59 152 153 CONECT 62 63 28 61 154 CONECT 63 64 62 CONECT 64 65 26 63 155 CONECT 65 66 64 156 157 CONECT 66 67 65 158 159 CONECT 67 24 66 68 160 CONECT 68 69 67 CONECT 69 70 161 20 68 CONECT 70 71 69 162 163 CONECT 71 72 18 70 164 CONECT 72 73 71 CONECT 73 72 165 74 16 CONECT 74 75 73 166 167 CONECT 75 76 168 14 74 CONECT 76 75 77 CONECT 77 78 169 76 12 CONECT 78 77 79 80 170 CONECT 79 78 171 CONECT 80 78 81 172 173 CONECT 81 82 174 80 9 CONECT 82 81 7 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 3 CONECT 87 5 CONECT 88 6 CONECT 89 6 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 10 CONECT 94 10 CONECT 95 10 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 14 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 18 CONECT 104 21 CONECT 105 21 CONECT 106 21 CONECT 107 22 CONECT 108 22 CONECT 109 23 CONECT 110 23 CONECT 111 24 CONECT 112 26 CONECT 113 27 CONECT 114 27 CONECT 115 28 CONECT 116 30 CONECT 117 31 CONECT 118 31 CONECT 119 32 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 36 CONECT 124 38 CONECT 125 39 CONECT 126 39 CONECT 127 40 CONECT 128 40 CONECT 129 41 CONECT 130 42 CONECT 131 44 CONECT 132 44 CONECT 133 44 CONECT 134 45 CONECT 135 45 CONECT 136 46 CONECT 137 49 CONECT 138 49 CONECT 139 49 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 53 CONECT 144 54 CONECT 145 54 CONECT 146 55 CONECT 147 58 CONECT 148 58 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 62 CONECT 155 64 CONECT 156 65 CONECT 157 65 CONECT 158 66 CONECT 159 66 CONECT 160 67 CONECT 161 69 CONECT 162 70 CONECT 163 70 CONECT 164 71 CONECT 165 73 CONECT 166 74 CONECT 167 74 CONECT 168 75 CONECT 169 77 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 80 CONECT 174 81 MASTER 0 0 0 0 0 0 0 0 174 0 376 0 END SMILES for NP0027854 (gymnocin-B)[H]OC([H])([H])[C@]1(O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@]6(C([H])([H])[H])[C@]([H])(O[C@@]7([H])C([H])([H])[C@@]8([H])O[C@@]9([H])C([H])([H])C([H])([H])[C@]%10(O[C@@]%11([H])C([H])([H])[C@@]%12([H])O[C@@]%13([H])C([H])([H])[C@@]%14([H])O[C@@]%15(C([H])([H])[H])C([H])([H])[C@@]([H])(O[C@]%15([H])C([H])([H])[C@]([H])(O[H])[C@]%14([H])O[C@]%13([H])C([H])([H])[C@]%12([H])O[C@]%11([H])C([H])([H])[C@]%10([H])O[C@]9([H])C([H])([H])C([H])([H])[C@]8([H])O[C@]7([H])C([H])([H])[C@]6([H])O[H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]5([H])O[C@]4([H])C([H])([H])[C@]3([H])O[C@]2([H])C([H])([H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0027854 (gymnocin-B)InChI=1S/C62H92O20/c1-29(27-63)7-8-30-25-59(3)54(68-30)15-31(65)57-49(80-59)21-40-42(78-57)17-36-38(71-40)19-47-45(72-36)23-55-58(2,79-47)14-13-34-32(75-55)9-10-33-35(70-34)16-41-44(69-33)22-52(67)62(6)56(77-41)24-46-48(81-62)20-39-37(73-46)18-43-50(74-39)26-60(4)53(76-43)12-11-51(66)61(5,28-64)82-60/h7,27,30-57,64-67H,8-26,28H2,1-6H3/b29-7+/t30-,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42+,43-,44+,45+,46-,47-,48+,49+,50+,51-,52-,53+,54+,55-,56+,57-,58+,59-,60-,61+,62-/m0/s1 3D Structure for NP0027854 (gymnocin-B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H92O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1157.3980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1156.61820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-2-methyl-4-[(1R,3S,6R,8S,10R,12S,14R,16S,18S,20R,22S,23S,25R,27S,29R,31S,33R,36S,38R,40S,41S,43R,45S,47R,49S,51R,52S,55R,57S,59R,61S,63R,65S)-22,40,52-trihydroxy-51-(hydroxymethyl)-6,16,41,49,51-pentamethyl-2,7,11,15,19,24,28,32,37,42,46,50,56,60,64-pentadecaoxapentadecacyclo[34.30.0.0^{3,33}.0^{6,31}.0^{8,29}.0^{10,27}.0^{12,25}.0^{14,23}.0^{16,20}.0^{38,65}.0^{41,63}.0^{43,61}.0^{45,59}.0^{47,57}.0^{49,55}]hexahexacontan-18-yl]but-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-2-methyl-4-[(1R,3S,6R,8S,10R,12S,14R,16S,18S,20R,22S,23S,25R,27S,29R,31S,33R,36S,38R,40S,41S,43R,45S,47R,49S,51R,52S,55R,57S,59R,61S,63R,65S)-22,40,52-trihydroxy-51-(hydroxymethyl)-6,16,41,49,51-pentamethyl-2,7,11,15,19,24,28,32,37,42,46,50,56,60,64-pentadecaoxapentadecacyclo[34.30.0.0^{3,33}.0^{6,31}.0^{8,29}.0^{10,27}.0^{12,25}.0^{14,23}.0^{16,20}.0^{38,65}.0^{41,63}.0^{43,61}.0^{45,59}.0^{47,57}.0^{49,55}]hexahexacontan-18-yl]but-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1(O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]4([H])C([H])([H])[C@@]5([H])O[C@]6(C([H])([H])[H])[C@]([H])(O[C@@]7([H])C([H])([H])[C@@]8([H])O[C@@]9([H])C([H])([H])C([H])([H])[C@]%10(O[C@@]%11([H])C([H])([H])[C@@]%12([H])O[C@@]%13([H])C([H])([H])[C@@]%14([H])O[C@@]%15(C([H])([H])[H])C([H])([H])[C@@]([H])(O[C@]%15([H])C([H])([H])[C@]([H])(O[H])[C@]%14([H])O[C@]%13([H])C([H])([H])[C@]%12([H])O[C@]%11([H])C([H])([H])[C@]%10([H])O[C@]9([H])C([H])([H])C([H])([H])[C@]8([H])O[C@]7([H])C([H])([H])[C@]6([H])O[H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]5([H])O[C@]4([H])C([H])([H])[C@]3([H])O[C@]2([H])C([H])([H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H92O20/c1-29(27-63)7-8-30-25-59(3)54(68-30)15-31(65)57-49(80-59)21-40-42(78-57)17-36-38(71-40)19-47-45(72-36)23-55-58(2,79-47)14-13-34-32(75-55)9-10-33-35(70-34)16-41-44(69-33)22-52(67)62(6)56(77-41)24-46-48(81-62)20-39-37(73-46)18-43-50(74-39)26-60(4)53(76-43)12-11-51(66)61(5,28-64)82-60/h7,27,30-57,64-67H,8-26,28H2,1-6H3/b29-7+/t30-,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42+,43-,44+,45+,46-,47-,48+,49+,50+,51-,52-,53+,54+,55-,56+,57-,58+,59-,60-,61+,62-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HARILJRNCKKWEI-KHANFNDVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Oxepanes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oxepanes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9403673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11228625 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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